exercises:2014_uzh_molsim:h2o_md
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exercise:mm_uzh:h2o_md [2014/05/02 17:19] – [Infrared spectrum] talirz | exercise:mm_uzh:h2o_md [2014/05/02 17:20] – talirz | ||
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- | * What are the estimate | + | * What are the approximate |
* How do they compare to the normal mode frequencies of the isolated molecule? Use a longer simulation time (e.g. 40 ps) to obtain a clearer spectrum. | * How do they compare to the normal mode frequencies of the isolated molecule? Use a longer simulation time (e.g. 40 ps) to obtain a clearer spectrum. | ||
* Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | * Perform a simulation with a larger time step (e.g. 1.5 fs). What is the effect on the spectrum? Provide graphs of both spectra in the report. | ||
* Compare with Figure 3 in the paper of Praprotnik et al. | * Compare with Figure 3 in the paper of Praprotnik et al. | ||
</ | </ |
exercises/2014_uzh_molsim/h2o_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1